3GS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | OAN | sing | 1.45Å | 1.43Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAP | OAN | sing | 1.35Å | 1.37Å | |
| CAP | CAU | sing | 1.47Å | 1.43Å | |
| OAD | CAP | doub | 1.22Å | 1.25Å | |
| CAU | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAT | CAU | sing | 1.47Å | 1.42Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAT | sing | 1.47Å | 1.43Å | |
| OAC | CAO | doub | 1.22Å | 1.25Å | |
| OAM | CAO | sing | 1.35Å | 1.37Å | |
| CAA | OAM | sing | 1.45Å | 1.43Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAS | CAK | sing | 1.53Å | 1.47Å | |
| CAS | NAW | sing | 1.34Å | 1.34Å | Aromatic |
| CAK | SAX | sing | 1.83Å | 1.82Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| SAX | CAL | sing | 1.83Å | 1.83Å | |
| SAX | OAE | doub | 1.42Å | 1.60Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| NAW | CAL | sing | 1.49Å | 1.43Å | |
| CAV | NAW | sing | 1.38Å | 1.35Å | Aromatic |
| CAV | CAR | sing | 1.48Å | 1.42Å | |
| CAR | CAJ | doub | 1.40Å | 1.41Å | Aromatic |
| CAR | CAI | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | CAQ | sing | 1.38Å | 1.41Å | Aromatic |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAQ | FAF | sing | 1.35Å | 1.30Å | |
| CAQ | CAH | doub | 1.39Å | 1.41Å | Aromatic |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAG | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| CAI | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAN | CAB | H1 | 109.5° | 109.5° |
| OAN | CAB | H2 | 109.5° | 109.5° |
| OAN | CAB | H3 | 109.5° | 109.5° |
| CAB | OAN | CAP | 128.1° | 117.0° |
| H1 | CAB | H2 | 109.4° | 109.5° |
| H1 | CAB | H3 | 109.5° | 109.4° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| OAN | CAP | CAU | 120.5° | 120.0° |
| OAN | CAP | OAD | 117.1° | 120.0° |
| CAU | CAP | OAD | 122.4° | 120.0° |
| CAP | CAU | CAV | 124.3° | 127.2° |
| CAP | CAU | CAT | 129.2° | 127.2° |
| CAV | CAU | CAT | 106.5° | 105.7° |
| CAU | CAV | NAW | 108.7° | 108.6° |
| CAU | CAV | CAR | 128.0° | 125.7° |
| CAU | CAT | CAS | 105.4° | 106.4° |
| CAU | CAT | CAO | 131.2° | 126.8° |
| CAS | CAT | CAO | 123.4° | 126.8° |
| CAT | CAS | CAK | 130.8° | 134.6° |
| CAT | CAS | NAW | 110.2° | 109.4° |
| CAT | CAO | OAC | 122.6° | 120.1° |
| CAT | CAO | OAM | 119.9° | 120.0° |
| OAC | CAO | OAM | 117.5° | 119.9° |
| CAO | OAM | CAA | 127.9° | 117.0° |
| OAM | CAA | H4 | 109.5° | 109.5° |
| OAM | CAA | H5 | 109.4° | 109.5° |
| OAM | CAA | H6 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.4° | 109.5° |
| H4 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H6 | 109.5° | 109.4° |
| CAK | CAS | NAW | 119.0° | 116.1° |
| CAS | CAK | SAX | 100.4° | 102.5° |
| CAS | CAK | H7 | 111.7° | 110.8° |
| CAS | CAK | H8 | 111.7° | 110.8° |
| CAS | NAW | CAL | 120.3° | 116.9° |
| CAS | NAW | CAV | 109.2° | 109.9° |
| SAX | CAK | H7 | 111.7° | 110.8° |
| SAX | CAK | H8 | 111.7° | 110.8° |
| CAK | SAX | CAL | 99.0° | 94.2° |
| CAK | SAX | OAE | 106.8° | 109.5° |
| H7 | CAK | H8 | 109.5° | 110.9° |
| CAL | SAX | OAE | 107.3° | 109.5° |
| SAX | CAL | H10 | 111.5° | 110.6° |
| SAX | CAL | H11 | 111.5° | 110.6° |
| SAX | CAL | NAW | 101.3° | 103.6° |
| H10 | CAL | H11 | 109.5° | 110.6° |
| H10 | CAL | NAW | 111.5° | 110.6° |
| H11 | CAL | NAW | 111.5° | 110.7° |
| CAL | NAW | CAV | 130.5° | 133.2° |
| NAW | CAV | CAR | 123.3° | 125.7° |
| CAV | CAR | CAJ | 120.8° | 120.2° |
| CAV | CAR | CAI | 120.0° | 120.1° |
| CAJ | CAR | CAI | 119.2° | 119.7° |
| CAR | CAJ | CAQ | 120.3° | 119.8° |
| CAR | CAJ | H12 | 119.8° | 120.0° |
| CAR | CAI | CAG | 120.5° | 119.9° |
| CAR | CAI | H15 | 119.8° | 120.0° |
| CAQ | CAJ | H12 | 119.8° | 120.1° |
| CAJ | CAQ | FAF | 120.0° | 120.0° |
| CAJ | CAQ | CAH | 119.9° | 120.1° |
| FAF | CAQ | CAH | 120.1° | 120.0° |
| CAQ | CAH | H13 | 119.9° | 119.8° |
| CAQ | CAH | CAG | 120.2° | 120.3° |
| H13 | CAH | CAG | 119.9° | 119.9° |
| CAH | CAG | H14 | 120.0° | 119.9° |
| CAH | CAG | CAI | 119.9° | 120.2° |
| H14 | CAG | CAI | 120.0° | 119.9° |
| CAG | CAI | H15 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAN | CAB | H1 | H2 | 120.0° | 120.0° |
| OAN | CAB | H1 | H3 | 120.0° | 120.0° |
| OAN | CAB | H2 | H3 | 120.0° | 120.0° |
| CAB | OAN | CAP | CAU | 176.4° | 180.0° |
| CAB | OAN | CAP | OAD | 2.2° | 0.1° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H1 | CAB | OAN | CAP | 180.0° | 180.0° |
| H2 | CAB | OAN | CAP | 60.0° | 60.0° |
| H3 | CAB | OAN | CAP | 60.0° | 60.0° |
| OAN | CAP | CAU | OAD | 178.5° | 179.9° |
| OAN | CAP | CAU | CAV | 9.2° | 89.9° |
| OAN | CAP | CAU | CAT | 170.6° | 90.3° |
| CAP | CAU | CAV | CAT | 179.8° | 179.8° |
| CAP | CAU | CAT | CAS | 179.6° | 179.9° |
| CAP | CAU | CAT | CAO | 0.2° | 0.1° |
| CAP | CAU | CAV | NAW | 179.3° | 179.9° |
| CAP | CAU | CAV | CAR | 1.0° | 0.0° |
| OAD | CAP | CAU | CAV | 169.3° | 90.0° |
| OAD | CAP | CAU | CAT | 10.9° | 89.7° |
| CAV | CAU | CAT | CAS | 0.2° | 0.3° |
| CAV | CAU | CAT | CAO | 179.6° | 179.7° |
| CAU | CAV | NAW | CAS | 0.6° | 0.2° |
| CAU | CAV | NAW | CAL | 180.0° | 179.8° |
| CAU | CAV | NAW | CAR | 179.7° | 179.9° |
| CAU | CAV | CAR | CAJ | 64.0° | 45.0° |
| CAU | CAV | CAR | CAI | 115.7° | 134.8° |
| CAU | CAT | CAS | CAO | 179.5° | 180.0° |
| CAU | CAT | CAO | OAC | 2.5° | 90.0° |
| CAU | CAT | CAO | OAM | 178.2° | 90.1° |
| CAU | CAT | CAS | CAK | 179.9° | 179.8° |
| CAU | CAT | CAS | NAW | 0.2° | 0.1° |
| CAT | CAU | CAV | NAW | 0.5° | 0.3° |
| CAT | CAU | CAV | CAR | 179.2° | 179.8° |
| CAS | CAT | CAO | OAC | 176.8° | 90.0° |
| CAS | CAT | CAO | OAM | 2.5° | 90.0° |
| CAT | CAS | CAK | NAW | 179.9° | 179.9° |
| CAT | CAS | CAK | SAX | 179.9° | 163.0° |
| CAT | CAS | CAK | H7 | 61.6° | 44.8° |
| CAT | CAS | CAK | H8 | 61.4° | 78.8° |
| CAT | CAS | NAW | CAL | 179.9° | 179.7° |
| CAT | CAS | NAW | CAV | 0.5° | 0.0° |
| CAT | CAO | OAC | OAM | 179.3° | 180.0° |
| CAT | CAO | OAM | CAA | 179.9° | 180.0° |
| CAO | CAT | CAS | CAK | 0.6° | 0.3° |
| CAO | CAT | CAS | NAW | 179.3° | 179.8° |
| OAC | CAO | OAM | CAA | 0.6° | 0.0° |
| CAO | OAM | CAA | H4 | 180.0° | 180.0° |
| CAO | OAM | CAA | H5 | 60.0° | 60.0° |
| CAO | OAM | CAA | H6 | 60.0° | 60.0° |
| OAM | CAA | H4 | H5 | 120.0° | 120.0° |
| OAM | CAA | H4 | H6 | 120.0° | 120.0° |
| OAM | CAA | H5 | H6 | 120.0° | 120.0° |
| H4 | CAA | H5 | H6 | 120.0° | 120.0° |
| CAS | CAK | SAX | H7 | 118.5° | 118.3° |
| CAS | CAK | SAX | H8 | 118.5° | 118.2° |
| CAS | CAK | H7 | H8 | 124.2° | 123.5° |
| CAS | CAK | SAX | CAL | 0.2° | 22.7° |
| CAS | CAK | SAX | OAE | 111.1° | 135.1° |
| CAK | CAS | NAW | CAL | 0.2° | 0.4° |
| CAK | CAS | NAW | CAV | 179.6° | 180.0° |
| NAW | CAS | CAK | SAX | 0.2° | 16.9° |
| NAW | CAS | CAK | H7 | 118.3° | 135.1° |
| NAW | CAS | CAK | H8 | 118.8° | 101.3° |
| CAS | NAW | CAL | SAX | 0.0° | 17.6° |
| CAS | NAW | CAL | H10 | 118.7° | 136.0° |
| CAS | NAW | CAL | H11 | 118.6° | 101.0° |
| CAS | NAW | CAL | CAV | 179.3° | 179.5° |
| CAS | NAW | CAV | CAR | 179.1° | 179.9° |
| SAX | CAK | H7 | H8 | 124.2° | 123.4° |
| CAK | SAX | CAL | OAE | 110.8° | 112.3° |
| CAK | SAX | CAL | H10 | 118.6° | 141.7° |
| CAK | SAX | CAL | H11 | 118.7° | 95.5° |
| CAK | SAX | CAL | NAW | 0.1° | 23.2° |
| H7 | CAK | SAX | CAL | 118.4° | 140.9° |
| H7 | CAK | SAX | OAE | 130.4° | 106.7° |
| H8 | CAK | SAX | CAL | 118.7° | 95.6° |
| H8 | CAK | SAX | OAE | 7.5° | 16.8° |
| SAX | CAL | H10 | H11 | 123.8° | 122.9° |
| SAX | CAL | H10 | NAW | 112.4° | 114.1° |
| SAX | CAL | H11 | NAW | 112.4° | 114.2° |
| SAX | CAL | NAW | CAV | 179.3° | 162.9° |
| OAE | SAX | CAL | H10 | 130.6° | 106.0° |
| OAE | SAX | CAL | H11 | 7.9° | 16.9° |
| OAE | SAX | CAL | NAW | 110.7° | 135.5° |
| H10 | CAL | H11 | NAW | 123.8° | 122.9° |
| H10 | CAL | NAW | CAV | 62.0° | 44.4° |
| H11 | CAL | NAW | CAV | 60.7° | 78.5° |
| CAL | NAW | CAV | CAR | 0.2° | 0.3° |
| NAW | CAV | CAR | CAJ | 115.7° | 135.2° |
| NAW | CAV | CAR | CAI | 64.6° | 45.1° |
| CAV | CAR | CAJ | CAI | 179.7° | 179.7° |
| CAV | CAR | CAJ | CAQ | 178.7° | 180.0° |
| CAV | CAR | CAJ | H12 | 1.3° | 0.0° |
| CAV | CAR | CAI | CAG | 180.0° | 179.8° |
| CAV | CAR | CAI | H15 | 0.0° | 0.0° |
| CAR | CAJ | CAQ | H12 | 180.0° | 180.0° |
| CAR | CAJ | CAQ | FAF | 177.8° | 180.0° |
| CAR | CAJ | CAQ | CAH | 1.8° | 0.0° |
| CAJ | CAR | CAI | CAG | 0.3° | 0.5° |
| CAJ | CAR | CAI | H15 | 179.7° | 179.8° |
| CAI | CAR | CAJ | CAQ | 1.0° | 0.2° |
| CAI | CAR | CAJ | H12 | 179.0° | 179.8° |
| CAR | CAI | CAG | CAH | 0.9° | 0.4° |
| CAR | CAI | CAG | H14 | 179.1° | 179.7° |
| CAR | CAI | CAG | H15 | 180.0° | 179.7° |
| CAJ | CAQ | FAF | CAH | 179.6° | 180.0° |
| CAJ | CAQ | CAH | H13 | 178.8° | 180.0° |
| CAJ | CAQ | CAH | CAG | 1.2° | 0.0° |
| H12 | CAJ | CAQ | FAF | 2.2° | 0.1° |
| H12 | CAJ | CAQ | CAH | 178.3° | 180.0° |
| FAF | CAQ | CAH | H13 | 1.6° | 0.0° |
| FAF | CAQ | CAH | CAG | 178.4° | 179.9° |
| CAQ | CAH | H13 | CAG | 180.0° | 179.9° |
| CAQ | CAH | CAG | H14 | 179.8° | 180.0° |
| CAQ | CAH | CAG | CAI | 0.2° | 0.2° |
| H13 | CAH | CAG | H14 | 0.2° | 0.1° |
| H13 | CAH | CAG | CAI | 179.9° | 179.8° |
| CAH | CAG | H14 | CAI | 180.0° | 179.9° |
| CAH | CAG | CAI | H15 | 179.1° | 179.8° |
| H14 | CAG | CAI | H15 | 0.9° | 0.1° |
